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COMPLETE INSTRUCTIONS for INSTALLING and RUNNING PC-GAMESS / FIREFLY UNDER MAC OS X (Tested on Tiger & Leopard) STEP 1 :: Ge

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COMPLETE INSTRUCTIONS FOR INSTALLING AND RUNNING PC-GAMESS / FIREFLY UNDER MAC OS X (Tested on Tiger & Leopard) FOR MAC INTEL MACHINES ONLY!! There is no PPC platform version available (nor will there be one in the future). Thank you for your interest to the PC-GAMESS/Firefly package! Please follow all of the steps outlined below to successfully install PC-GAMESS/Firefly on your Intel Mac computer. Constructive feedback, bug reports and feature requests are encouraged to help improve the project. Conversely please double and triple check before reporting any “bug” to ensure that it is not “driver error”. To view the most current version of PC-GAMESS/Firefly, you will want to visit the official project homepage at: http://classic.chem.msu.su/gran/gamess/index.html There is also a Mac specific page posted at http://classic.chem.msu.su/gran/gamess/macosx.html although you should always also visit the main home page to find out about major project announcements, updated and general points of interest for all PC-GAMESS/Firefly users. Lastly, there is also a Mac beta webpage located at http://classic.chem.msu.su/gran/gamess/macosx_beta.html that may contain newer versions that are provided on the main public release website. Please note that anything from the beta website may or may not work as expected and is intended for the adventurous in spirit and those requiring a particular new feature that is not yet available in the last public release. STEP 1 :: Getting friendly with the UNIX roots of your Mac Although a rather extensive set of graphical Mac native applications are provided to submit and terminate jobs as well as to test whether all dependencies are correctly intalled to run PC-GAMESS/Firefly for Mac it is still recommended that you familiarize yourself with the UNIX roots of your Mac. To make the fullest use of PC- GAMESS under Mac OS X some familiarity with the basics of UNIX is quite helpful as it will allow you to submit jobs with any options not supported with the graphical tools and to gain a better understanding of the program itself. Even though these graphical applications should greatly reduce the learning curve to install and operate PC-GAMESS / Firefly on your Mac, it is still recommended that you familiarize yourself with the UNIX basics of your computer including running commands from a command-line and the fundamentals of UNIX file permissions and ownership. If you are not already comfortable with these concepts, a couple of links are provided below that go over these basics in a teaching friendly format. These tutorials and manuals are written for Linux, but most of the concepts also apply to any UNIX system such as Mac OS X as well (the locations of some of your files may just differ from the Linux convention such as having the home directory located at /Users rather than /home for example). If you are already comfortable with UNIX concepts and regularly use the terminal to run commands in OS X, then reviewing these websites is unnecessary. http://wwwhomes.doc.ic.ac.uk/~wjk/UnixIntro/index.html http://www.tldp.org/LDP/intro-linux/html/index.html STEP 2: Getting the Dependencies Installed Download the application that will determine what dependencies need to be installed to ensure that your computer s ready to run PC-GAMESS / Firefly for Mac. The download URL is: http://classic.chem.msu.su/gran/gamess/macosx/TEST-FIREFLY-DEPENDENCIES.zip Just double click on the downloaded .zip archive and a folder called TEST-FIREFLY-DEPENDENCIES will be created. Just double click on the Mac application “CHECK FIREFLY DEPENDENCIES RUN ME FIRST” inside this folder. If your computer already has all of the dependencies (helper applications required for normal operation) then you will see this returned: Testing the required dependencies for PC-GAMESS / Firefly to run on your Apple Macintosh Computer: X11 is installed on this system Darwine is installed on this system TextWrangler is installed on this system End of Dependency Testing. ALL TESTS SUCCESSFULLY PASSED. Go ahead and run the Firefly DMG Installer (Install Code Required!!) TO OBTAIN INSTALL CODE FOR THE Firefly DMG INSTALLER PLEASE SEND REGISTRATION E-MAIL REQUEST TO [email protected] WITH THE REQUESTED INFORMATION (SEE Registration_email_template.txt for Details) If your computer is missing any of the dependencies, a Safari window will pop-up that provides a download link to the required programs. All dependencies for PC-GAMESS / Firefly to run on your Mac are FREE software (either open source or available for use without registration or cost to the end user). Please do not proceed to the next Step until you computer passes the dependency test and returns the text as shown above. Find below a more detailed discussion of each of the three major dependencies. There are other programs that allow you to create input files and visualize the resulting output file after a job run. These are not strictly dependencies as a number of options are available and you could operate strictly by creating input file in TextWrangler and viewing the resulting output file only in TextWrangler (although it would be quite difficult). Dependecy 1 :: Install Darwine and X11 if necessary (WINE for Mac OS X Intel) For most users the Darwine dependency will return a fail (as you probably do not have it installed on your computer) and will automatically start a Safari web browser that loads the download website for Darwine. You will then need to download and install Wine for Mac (typically termed Darwine). Mac for Wine (Darwine) is not an officially supported release of the main Wine project. A link to the Mac OS X page for Wine is provided below for your reference and further review. http://wiki.winehq.org/MacOSX/Installing I would recommend just installing one of the stable or development precompiled binaries that are graciously provided by some volunteers (this is the download website that is automatically started when the dependency test starts). http://www.kronenberg.org/darwine/ The development binary from Kronenberg, release 1.1.6 has been thoroughly tested, although others should work as well. As some advances in Wine may break previously working versions, if you get everything working I would just simply leave everything alone (in other words don't upgrade without a good reason). I would recommend installing Darwine into the typical /Applications folder (default install). All further details will assume this standard installation location (in fact most of the automated graphical applications will only work if you install Darwine into the default location). In principle you can install Darwine in any location you wish although I have not confirmed this path independence myself. The absolute path to the wine binary assuming a default install is then: /Applications/Darwine/Wine.bundle/Contents/bin/wine !!!FOR TIGER USERS ONLY!!! X11 is a strict (sub)dependency for Darwine to install and so you MUST install X11 from your Apple provided OS X restore disk (or your Apple OS X upgrade disk if you upgraded your OS since purchase) or you will NOT be able to run Darwine correctly (and as a consequence PC-GAMESS/FIREFLY). If you have already installed X11 to support another application it will be located in the /Applications/Utilities folder on your computer. The graphical dependency test application will determine if you have X11 installed on your computer (most Leopard users WILL have it installed and most Tiger users WILL NOT have it installed). Please note that X11 is NOT installed by default for Tiger Operating System as delivered by Apple or any computers restored or upgraded from the Apple OS install disks. Please go to the “Other Installs” folder on the main OS restore disk or upgrade disk and run the X11 installer. This will install an OLD version of X11 that will probably be incompatible with any new Darwine build that requires a current version X11 to be installed. After X11 is installed from your OS restore disk or OS Upgrade disk, simply run “Software Update” as this will automatically bring the current version of X11 version and everything should then work fine with Darwine. Every Apple computer can support having X11 installed but, unfortunately, it is not installed by default for the workstation or server Tiger. X11 must be installed from the Apple provided OS media and then updated via software update. You CANNOT download any installer from the Internet to do this. You must have ORIGINAL Apple media to do this. If your original OS restore or upgrade media is missing, I would ask a friend to loan a disk for this purpose. General Notes about Darwine It will take Darwine a little bit of time to setup the wine configuration files (located in our User directory as a hidden file) when it launches for the first time. Subsequent calls to wine will take much less time to load. All of the test job run scripts and graphical run applications rely on the absolute path to the wine binary to be /Applications/Darwine/Wine.bundle/Contents/bin/wine in order for them to run properly. If you have installed at an alternate location you will need to adjust this path in the scripts to ensure proper operation and none of the graphical job submission run applications will work for you without rebuilding them from source. Dependency 2 :: Installing TextWrangler You will want to have a text editor that supports UNIX, Mac and Windows text files. The TextEdit program that is found in the main /Applications directory is not suitable for the purpose of viewing text output (such as those from Firefly jobs while they are running) if the file is being written to as you view it (no auto-refresh).
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